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Summary Geometry Related PDB entries

OQF

Summary

Name:	2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(1,3-thiazol-4-yl)methyl]acetamide
Formula:	C20 H20 N6 O S
Formal charge:	0
Formula weight:	392.477 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(1H-benzotriazol-1-yl)-N-[4-(dimethylamino)phenyl]-N-[(1,3-thiazol-4-yl)methyl]acetamide
OpenEye OEToolkits	2.0.7	2-(benzotriazol-1-yl)-~{N}-[4-(dimethylamino)phenyl]-~{N}-(1,3-thiazol-4-ylmethyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cn1nnc2ccccc21)N(Cc1cscn1)c1ccc(cc1)N(C)C
InChI	InChI	1.06	InChI=1S/C20H20N6OS/c1-24(2)16-7-9-17(10-8-16)25(11-15-13-28-14-21-15)20(27)12-26-19-6-4-3-5-18(19)22-23-26/h3-10,13-14H,11-12H2,1-2H3
InChIKey	InChI	1.06	BZTBYCRNDCQTCD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(cc1)N(Cc2cscn2)C(=O)Cn3nnc4ccccc34
SMILES	CACTVS	3.385	CN(C)c1ccc(cc1)N(Cc2cscn2)C(=O)Cn3nnc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(cc1)N(Cc2cscn2)C(=O)Cn3c4ccccc4nn3
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(cc1)N(Cc2cscn2)C(=O)Cn3c4ccccc4nn3

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